ID: ALA5266368

Max Phase: Preclinical

Molecular Formula: C25H24N4O3S

Molecular Weight: 460.56

Representations

Canonical SMILES:  O=C(c1ccc(Sc2ccccc2)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1

Standard InChI:  InChI=1S/C25H24N4O3S/c30-23(19-8-10-21(11-9-19)33-20-5-2-1-3-6-20)27-15-12-25(32,13-16-27)17-28-18-26-29-14-4-7-22(29)24(28)31/h1-11,14,18,32H,12-13,15-17H2

Standard InChI Key:  DTZFBHVAFSIDSK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 460.56

Molecular Weight (Monoisotopic): 460.1569

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 79.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.48

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.20

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature